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"Computational material science tools have revolutionized the evaluation of neutron thermal scattering laws.  All of the new thermal scattering laws including in the new US national ENDF/B-VIII.0 nuclear data library were developed using DFT or MD simulations.  The vast majority were developed by MedeA users using VASP, PHONON, and LAMMPS."
​

-Michael L. Zerkle, Ph.D.

Senior Advisor, Reactor Physics Methods Development, Naval Nuclear Laboratory

Publications

Machine-learned interatomic potentials: Recent developments and prospective applications

2023

Volker Eyert, Jonathan Wormald, William A. Curtin, and Erich Wimmer

10.1557/s43578-023-01239-8

Polyvalent machine-learned potential for cobalt: From bulk to nanoparticles

2024

Marthe Bideault, Jérome Creuze, Ryoji Asahi and Erich Wimmer

10.1103/PhysRevMaterials.8.123803

2007

René Windiks Erich Wimmer Leonid Pourovskii Silke Biermann Antoine Georges

10.1016/j.jallcom.2007.04.306
Structure and Optical Properties of - and Cerium Sesquisulfide

2007

Z Stoeva, B Jäger, R Gomez, S Messaoudi, M Ben Yahia, X Rocquefelte, G B Hix, W Wolf, J J Titman, R Gautier, P Herzig, D H Gregory

10.1021/ja063208e
Crystal Chemistry and Electronic Structure of the Metallic Lithium Ion Conductor, LiNiN

2007

E Bauer, A Grytsiv, Xing-Qiu Chen, N Melnychenko-Koblyuk, G Hilscher, H Kaldarar, H Michor, E Royanian, G Giester, M Rotter, Raimund Podloucky, P Rogl

10.1103/PhysRevLett.99.217001
Superconductivity in Novel GE-Based Skutterudites: {Sr, Ba}Pt₄Ge₁₂

2007

Xing-Qiu Chen, Walter Wolf, Raimund Podloucky, Peter Franz Rogl, Martijn Marsman

10.1209/epl/i2004-10119-4
A New Polymorphic Material – Structural Degeneracy of ZrMn₂

2007

Alessandro Stroppa, Konstantinos Termentzidis, Joachim Paier, Georg Kresse, Jürgen Hafner

10.1103/PhysRevB.76.195440
CO Adsorption on Metal Surfaces: A Hybrid Functional Study With Plane-Wave Basis Set

MedeA software citations

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